NPASS drugs

Drug Information

Drug ID:	NPD3856
Drug Name:
Molecular Formula:	C20H20ClN7O5S4
Canonical SMILES:	NCCSCc1cnccc1SC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N=C(/C(=NO)/c1[nH]c(=N)sc1Cl)O
Standard InCHI:	InChI=1S/C20H20ClN7O5S4/c21-15-11(26-20(23)37-15)12(27-33)16(29)25-13-17(30)28-14(19(31)32)10(7-35-18(13)28)36-9-1-3-24-5-8(9)6-34-4-2-22/h1,3,5,13,18,33H,2,4,6-7,22H2,(H2,23,26)(H,25,29)(H,31,32)/b27-12-/t13-,18-/m1/s1
Standard InCHIKey:	LTUWUNMGTLOPNC-RLQAYIIJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3856

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	474
0.1-0.2	8205
0.2-0.3	15642
0.3-0.4	3100
0.4-0.5	1962
0.5-0.6	1402
0.6-0.7	104
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8069	NPC143325
Remote Similarity	0.6697	NPC182507
Remote Similarity	0.6682	NPC294693
Remote Similarity	0.6637	NPC177996
Remote Similarity	0.6637	NPC147983
Remote Similarity	0.6636	NPC214827
Remote Similarity	0.6636	NPC314930
Remote Similarity	0.6626	NPC478030
Remote Similarity	0.6547	NPC475024
Remote Similarity	0.6484	NPC313421
Remote Similarity	0.6466	NPC478141
Remote Similarity	0.6442	NPC476419
Remote Similarity	0.6429	NPC13470
Remote Similarity	0.6381	NPC11126
Remote Similarity	0.6368	NPC476817
Remote Similarity	0.634	NPC19170
Remote Similarity	0.6339	NPC473376
Remote Similarity	0.6338	NPC228835
Remote Similarity	0.6302	NPC29702
Remote Similarity	0.6298	NPC64216
Remote Similarity	0.6288	NPC75726
Remote Similarity	0.6288	NPC31385
Remote Similarity	0.6288	NPC110602
Remote Similarity	0.6279	NPC94752
Remote Similarity	0.6278	NPC98864
Remote Similarity	0.6261	NPC297862
Remote Similarity	0.6261	NPC293917
Remote Similarity	0.625	NPC17059
Remote Similarity	0.6225	NPC477630
Remote Similarity	0.6225	NPC477635
Remote Similarity	0.6222	NPC476252
Remote Similarity	0.6218	NPC328029
Remote Similarity	0.6217	NPC471194
Remote Similarity	0.6217	NPC471193
Remote Similarity	0.6216	NPC248782
Remote Similarity	0.6214	NPC162268
Remote Similarity	0.6188	NPC312860
Remote Similarity	0.6186	NPC165495
Remote Similarity	0.6183	NPC477516
Remote Similarity	0.6183	NPC89987
Remote Similarity	0.6179	NPC248454
Remote Similarity	0.6174	NPC72956
Remote Similarity	0.6172	NPC91895
Remote Similarity	0.6171	NPC272483
Remote Similarity	0.6161	NPC470497
Remote Similarity	0.6161	NPC469938
Remote Similarity	0.6157	NPC63279
Remote Similarity	0.6154	NPC41717
Remote Similarity	0.6147	NPC6865
Remote Similarity	0.6147	NPC213629
Remote Similarity	0.6147	NPC153980
Remote Similarity	0.6143	NPC470499
Remote Similarity	0.6143	NPC273532
Remote Similarity	0.6143	NPC476143
Remote Similarity	0.6137	NPC471192
Remote Similarity	0.6132	NPC297642
Remote Similarity	0.6129	NPC476527
Remote Similarity	0.6124	NPC314056
Remote Similarity	0.6123	NPC469563
Remote Similarity	0.6121	NPC40530
Remote Similarity	0.6121	NPC314281
Remote Similarity	0.6121	NPC54744
Remote Similarity	0.6121	NPC16659
Remote Similarity	0.6121	NPC24864
Remote Similarity	0.6111	NPC470003
Remote Similarity	0.6103	NPC473380
Remote Similarity	0.6103	NPC240088
Remote Similarity	0.6098	NPC213914
Remote Similarity	0.6098	NPC212742
Remote Similarity	0.6091	NPC473763
Remote Similarity	0.6091	NPC117244
Remote Similarity	0.6084	NPC478011
Remote Similarity	0.6084	NPC478012
Remote Similarity	0.6083	NPC311282
Remote Similarity	0.6079	NPC138562
Remote Similarity	0.6078	NPC209362
Remote Similarity	0.6077	NPC49217
Remote Similarity	0.6075	NPC265710
Remote Similarity	0.607	NPC316403
Remote Similarity	0.6068	NPC470731
Remote Similarity	0.6068	NPC470732
Remote Similarity	0.6065	NPC163055
Remote Similarity	0.6061	NPC314176
Remote Similarity	0.6061	NPC469562
Remote Similarity	0.6061	NPC220594
Remote Similarity	0.6054	NPC478013
Remote Similarity	0.605	NPC253987
Remote Similarity	0.605	NPC327095
Remote Similarity	0.605	NPC312942
Remote Similarity	0.6049	NPC169586
Remote Similarity	0.6043	NPC476524
Remote Similarity	0.6043	NPC79386
Remote Similarity	0.6031	NPC41982
Remote Similarity	0.6025	NPC40455
Remote Similarity	0.602	NPC302159
Remote Similarity	0.6019	NPC184932
Remote Similarity	0.6019	NPC472861
Remote Similarity	0.6018	NPC210123
Remote Similarity	0.6017	NPC469717
Remote Similarity	0.601	NPC471322
Remote Similarity	0.6009	NPC193370
Remote Similarity	0.6	NPC171317
Remote Similarity	0.6	NPC473640
Remote Similarity	0.6	NPC263455
Remote Similarity	0.6	NPC33229
Remote Similarity	0.5992	NPC178664
Remote Similarity	0.5992	NPC315804
Remote Similarity	0.5992	NPC313804
Remote Similarity	0.5991	NPC300183
Remote Similarity	0.5991	NPC54214
Remote Similarity	0.5991	NPC471944
Remote Similarity	0.5991	NPC302647
Remote Similarity	0.5984	NPC153400
Remote Similarity	0.5983	NPC155444
Remote Similarity	0.5982	NPC469359
Remote Similarity	0.598	NPC472260
Remote Similarity	0.5976	NPC477420
Remote Similarity	0.5976	NPC477418
Remote Similarity	0.5975	NPC319232
Remote Similarity	0.5975	NPC477416
Remote Similarity	0.5975	NPC24370
Remote Similarity	0.5973	NPC122427
Remote Similarity	0.5973	NPC192674
Remote Similarity	0.5973	NPC329961
Remote Similarity	0.5972	NPC315388
Remote Similarity	0.597	NPC167400
Remote Similarity	0.597	NPC467188
Remote Similarity	0.5966	NPC124636
Remote Similarity	0.5966	NPC54981
Remote Similarity	0.5966	NPC320968
Remote Similarity	0.5964	NPC476414
Remote Similarity	0.5963	NPC207851
Remote Similarity	0.5962	NPC473706
Remote Similarity	0.5951	NPC200214
Remote Similarity	0.5949	NPC281049
Remote Similarity	0.5948	NPC478158
Remote Similarity	0.5946	NPC129909
Remote Similarity	0.5945	NPC315893
Remote Similarity	0.5945	NPC316110
Remote Similarity	0.5945	NPC313587
Remote Similarity	0.5942	NPC299594
Remote Similarity	0.594	NPC75634
Remote Similarity	0.5939	NPC114310
Remote Similarity	0.5938	NPC202812
Remote Similarity	0.5936	NPC280290
Remote Similarity	0.5933	NPC225018
Remote Similarity	0.5931	NPC323927
Remote Similarity	0.5929	NPC212213
Remote Similarity	0.5926	NPC283219
Remote Similarity	0.5922	NPC229055
Remote Similarity	0.5921	NPC475506
Remote Similarity	0.5919	NPC477166
Remote Similarity	0.5919	NPC165538
Remote Similarity	0.5919	NPC476413
Remote Similarity	0.5919	NPC304187
Remote Similarity	0.5918	NPC165743
Remote Similarity	0.5913	NPC473239
Remote Similarity	0.5911	NPC105811
Remote Similarity	0.5905	NPC478184
Remote Similarity	0.5905	NPC469578
Remote Similarity	0.5905	NPC478182
Remote Similarity	0.5903	NPC100321
Remote Similarity	0.5903	NPC103361
Remote Similarity	0.5902	NPC216713
Remote Similarity	0.5895	NPC155143
Remote Similarity	0.589	NPC478157
Remote Similarity	0.5885	NPC306397
Remote Similarity	0.5885	NPC476491
Remote Similarity	0.5885	NPC244536
Remote Similarity	0.588	NPC14325
Remote Similarity	0.588	NPC28848
Remote Similarity	0.5879	NPC468984
Remote Similarity	0.5878	NPC475969
Remote Similarity	0.5878	NPC477177
Remote Similarity	0.5878	NPC475859
Remote Similarity	0.5878	NPC474877
Remote Similarity	0.5877	NPC474383
Remote Similarity	0.5877	NPC233380
Remote Similarity	0.5869	NPC32534
Remote Similarity	0.5867	NPC20593
Remote Similarity	0.5865	NPC314254
Remote Similarity	0.5865	NPC313966
Remote Similarity	0.5862	NPC175916
Remote Similarity	0.5861	NPC191382
Remote Similarity	0.5861	NPC56109
Remote Similarity	0.586	NPC469529
Remote Similarity	0.586	NPC37268
Remote Similarity	0.5859	NPC65408
Remote Similarity	0.5853	NPC126709
Remote Similarity	0.5853	NPC248041
Remote Similarity	0.5847	NPC282247
Remote Similarity	0.5847	NPC478028
Remote Similarity	0.5845	NPC270834
Remote Similarity	0.5845	NPC75135
Remote Similarity	0.5844	NPC88115
Remote Similarity	0.5841	NPC329765
Remote Similarity	0.5841	NPC470498
Remote Similarity	0.5841	NPC476526
Remote Similarity	0.5841	NPC48117
Remote Similarity	0.5837	NPC46022

Drug Structure

NPD3856 OpenBabel08211704332D 44 47 0 0 1 0 0 0 0 0999 V2000 -0.5000 -5.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 -0.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 -2.5487 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -5.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 -0.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -6.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6749 -0.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -1.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -2.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 -2.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.5981 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 -1.6577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -5.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -6.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 -0.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 0.8515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 2.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 -2.8978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 3 24 2 0 0 0 0 4 34 1 0 0 0 0 5 8 2 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 27 2 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 1 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 25 2 3 0 0 0 16 29 1 0 0 0 0 17 28 1 0 0 0 0 17 30 2 0 0 0 0 18 28 1 0 0 0 0 18 35 1 1 0 0 0 19 31 2 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 26 1 0 0 0 0 20 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 26 41 1 0 0 0 0 27 33 1 0 0 0 0 29 42 1 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013476
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	601.01
ALogP	0.5878
MLogP	1.79
XLogP	-0.142
HDA	10
HBD	6
Rotatable Bonds	15
TPSA	298.78
RO5 Violation	1